3-(Cyclohexa-1,3-dien-1-yl)-1,5-benzoxazepin-4(5H)-one

Base Information

• Chemical Name: 3-(Cyclohexa-1,3-dien-1-yl)-1,5-benzoxazepin-4(5H)-one
• CAS No.: 33255-29-7
• Molecular Formula: C₁₅H₁₃NO₂
• Molecular Weight: 239.274
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID90702824
• Mol file: 33255-29-7.mol

Synonyms:DTXSID90702824;3-(Cyclohexa-1,3-dien-1-yl)-1,5-benzoxazepin-4(5H)-one

Chemical Property of 3-(Cyclohexa-1,3-dien-1-yl)-1,5-benzoxazepin-4(5H)-one

Chemical Property:

• PSA: 41.82000
• LogP: 3.26290
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 239.094628657
• Heavy Atom Count: 18
• Complexity: 434

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC(=CC=C1)C2=COC3=CC=CC=C3NC2=O

Technology Process of 3-(Cyclohexa-1,3-dien-1-yl)-1,5-benzoxazepin-4(5H)-one

There total 1 articles about 3-(Cyclohexa-1,3-dien-1-yl)-1,5-benzoxazepin-4(5H)-one which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

isoflavanone (97904-75-1,4737-27-3,143358-19-4,143358-34-3) → 3-phenyl-2,3-dihydro-5H-benzo[b][1,4]oxazepin-4-one (33255-29-7) + 3-phenyl-3,4-dihydrobenzo[f ][1,4]oxazepin-5(2H)-one (18237-57-5)

Guidance literature:

With sodium azide; sulfuric acid; In acetic acid; at 45 - 50 ℃; for 4h;

Reference yield:

3-phenyl-2,3-dihydro-5H-benzo[b][1,4]oxazepin-4-one (33255-29-7) → 3-phenyl-2,3,4,5-tetrahydro-benzo[b][1,4]oxazepine (33255-39-9)

Guidance literature:

With lithium aluminium tetrahydride; In diethyl ether; for 12h; Heating;

Reference yield:

3-phenyl-2,3-dihydro-5H-benzo[b][1,4]oxazepin-4-one (33255-29-7) → 5-acetyl-3-phenyl-2,3,4,5-tetrahydro-benzo[b][1,4]oxazepine (20991-14-4)

Guidance literature:

Multi-step reaction with 2 steps

1: LiAlH₄ / diethyl ether / 12 h / Heating

2: Py / 1 h / Heating

With pyridine; lithium aluminium tetrahydride; In diethyl ether;

upstream raw materials:

isoflavanone

Downstream raw materials:

3-phenyl-2,3,4,5-tetrahydro-benzo[b][1,4]oxazepine

5-acetyl-3-phenyl-2,3,4,5-tetrahydro-benzo[b][1,4]oxazepine